(3E)-2-chloro-3-fluoro-6-methyl-5-methylidenehepta-1,3-diene

C9H12ClF — CID 143637138

IUPAC(3E)-2-chloro-3-fluoro-6-methyl-5-methylidenehepta-1,3-diene
SMILESC=C(Cl)/C(F)=C\C(=C)C(C)C
InChIInChI=1S/C9H12ClF/c1-6(2)7(3)5-9(11)8(4)10/h5-6H,3-4H2,1-2H3/b9-5+
InChIKeyJRFWUQSFKILZBX-WEVVVXLNSA-N
MW174.65 g/mol
LogP3.80
Rot. Bonds3

About (3E)-2-chloro-3-fluoro-6-methyl-5-methylidenehepta-1,3-diene

(3E)-2-chloro-3-fluoro-6-methyl-5-methylidenehepta-1,3-diene (PubChem CID 143637138) has the molecular formula C9H12ClF and a molecular weight of 174.65 g/mol. Its IUPAC name is (3E)-2-chloro-3-fluoro-6-methyl-5-methylidenehepta-1,3-diene.

Molecular Properties

Compound Name(3E)-2-chloro-3-fluoro-6-methyl-5-methylidenehepta-1,3-diene
PubChem CID143637138
Molecular FormulaC9H12ClF
Molecular Weight174.65 g/mol
Exact Mass174.06
IUPAC Name(3E)-2-chloro-3-fluoro-6-methyl-5-methylidenehepta-1,3-diene
SMILESC=C(Cl)/C(F)=C\C(=C)C(C)C
InChIInChI=1S/C9H12ClF/c1-6(2)7(3)5-9(11)8(4)10/h5-6H,3-4H2,1-2H3/b9-5+
InChIKeyJRFWUQSFKILZBX-WEVVVXLNSA-N
XLogP3.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.65
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-Fluoro-5-chlorostyrene
CID 129714451
2-Chloro-4-fluoro-1-methylcyclohexa-1,3-diene
CID 54377644
1-Fluoro-2,6-dimethylcyclohexa-1,3-diene
CID 67557907
(5S)-1-fluoro-3,5-dimethylcyclohexa-1,3-diene
CID 67968144
5-Chloro-3-fluoro-2-propan-2-ylcyclohexa-1,3-diene
CID 68102316
2-Fluoro-3-propan-2-ylcyclohexa-1,3-diene
CID 68102317
1,2-Difluoro-3,6-dimethylcyclohexa-1,3-diene
CID 68165749
1,5-Difluoro-3,6-dimethylcyclohexa-1,3-diene
CID 68202702
2-Ethyl-3-fluoro-5-methylcyclohexa-1,3-diene
CID 68261125
3-Fluoro-2,5-dimethylcyclohexa-1,3-diene
CID 68261127
1-Fluoro-3,6-dimethylcyclohexa-1,3-diene
CID 68261131
1-Chloro-7-fluoro-4,5-dimethylcyclohepta-1,3,5-triene
CID 68267650

Frequently Asked Questions

What is the IUPAC name of (3E)-2-chloro-3-fluoro-6-methyl-5-methylidenehepta-1,3-diene?
The IUPAC name of (3E)-2-chloro-3-fluoro-6-methyl-5-methylidenehepta-1,3-diene (CID 143637138) is (3E)-2-chloro-3-fluoro-6-methyl-5-methylidenehepta-1,3-diene.
What is the SMILES notation for (3E)-2-chloro-3-fluoro-6-methyl-5-methylidenehepta-1,3-diene?
The canonical SMILES for (3E)-2-chloro-3-fluoro-6-methyl-5-methylidenehepta-1,3-diene is C=C(Cl)/C(F)=C\C(=C)C(C)C.
What is the InChIKey of (3E)-2-chloro-3-fluoro-6-methyl-5-methylidenehepta-1,3-diene?
The InChIKey is JRFWUQSFKILZBX-WEVVVXLNSA-N. The full InChI is InChI=1S/C9H12ClF/c1-6(2)7(3)5-9(11)8(4)10/h5-6H,3-4H2,1-2H3/b9-5+.
What are the key properties of (3E)-2-chloro-3-fluoro-6-methyl-5-methylidenehepta-1,3-diene?
(3E)-2-chloro-3-fluoro-6-methyl-5-methylidenehepta-1,3-diene has a molecular weight of 174.65 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-chloro-3-fluoro-6-methyl-5-methylidenehepta-1,3-diene is sourced from PubChem (CID 143637138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).